| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio study on the six lowest energy conformers of iso-octane: conformational stability, barriers to internal rotation, natural bond orbital and first-order hyperpolarizability analyses, UV and NMR predictions, spectral temperature sensitivity, and scaled vibrational assignment
|
Hachim, Mouhi Eddine
|
|
2019
|
25 |
8 |
p. 1-19
|
article
|
| 2 |
Ab initio study on the six lowest energy conformers of iso-octane: conformational stability, barriers to internal rotation, natural bond orbital and first-order hyperpolarizability analyses, UV and NMR predictions, spectral temperature sensitivity, and scaled vibrational assignment
|
Hachim, Mouhi Eddine
|
|
|
25 |
8 |
|
article
|
| 3 |
Adsorption and dissociation of gas-phase HCl molecules on Al17q (q = −2 − +3) ions
|
Liu, Yiliang
|
|
|
25 |
8 |
p. 1-10
|
article
|
| 4 |
Atomic shells according to ionization energies
|
Zadeh, Dariush H.
|
|
2019
|
25 |
8 |
p. 1-7
|
article
|
| 5 |
Atomic shells according to ionization energies
|
Zadeh, Dariush H.
|
|
|
25 |
8 |
|
article
|
| 6 |
Benchmark study of benzamide derivatives and four novel theoretically designed (L1, L2, L3, and L4) ligands and evaluation of their biological properties by DFT approaches
|
Amanullah,
|
|
2019
|
25 |
8 |
p. 1-9
|
article
|
| 7 |
Benchmark study of benzamide derivatives and four novel theoretically designed (L1, L2, L3, and L4) ligands and evaluation of their biological properties by DFT approaches
|
Amanullah,
|
|
|
25 |
8 |
|
article
|
| 8 |
Computational insights into the mechanism of formaldehyde detection by luminescent covalent organic framework
|
Song, Xuedan
|
|
2019
|
25 |
8 |
p. 1-6
|
article
|
| 9 |
Computational insights into the mechanism of formaldehyde detection by luminescent covalent organic framework
|
Song, Xuedan
|
|
|
25 |
8 |
|
article
|
| 10 |
Defective graphene domains in boron nitride sheets
|
Santos, Ramiro Marcelo dos
|
|
2019
|
25 |
8 |
p. 1-6
|
article
|
| 11 |
Design and photoelectric properties of D-A-π-A carbazole dyes with different π-spacers and acceptors for use in solar cells: a DFT and TD-DFT investigation
|
Cui, Yan-Hong
|
|
2019
|
25 |
8 |
p. 1-9
|
article
|
| 12 |
Design and photoelectric properties of D-A-π-A carbazole dyes with different π-spacers and acceptors for use in solar cells: a DFT and TD-DFT investigation
|
Cui, Yan-Hong
|
|
|
25 |
8 |
|
article
|
| 13 |
Designing dithienothiophene (DTT)-based donor materials with efficient photovoltaic parameters for organic solar cells
|
Ans, Muhammad
|
|
2019
|
25 |
8 |
p. 1-12
|
article
|
| 14 |
Designing dithienothiophene (DTT)-based donor materials with efficient photovoltaic parameters for organic solar cells
|
Ans, Muhammad
|
|
|
25 |
8 |
|
article
|
| 15 |
Electronic structure and second-order nonlinear optical property of chiral peropyrenes
|
Gong, Lijing
|
|
2019
|
25 |
8 |
p. 1-9
|
article
|
| 16 |
Electronic structure and second-order nonlinear optical property of chiral peropyrenes
|
Gong, Lijing
|
|
|
25 |
8 |
|
article
|
| 17 |
Energy level gamut—a wide-angle lens to look at photoelectronic properties of diketopyrrolopyrrole-benzothiadiazole-based small molecules
|
Ashtiani Abdi, Ali
|
|
2019
|
25 |
8 |
p. 1-15
|
article
|
| 18 |
Energy level gamut—a wide-angle lens to look at photoelectronic properties of diketopyrrolopyrrole-benzothiadiazole-based small molecules
|
Ashtiani Abdi, Ali
|
|
|
25 |
8 |
|
article
|
| 19 |
Exploring the effect of phosphorus doping on the utility of g-C3N4 as an electrode material in Na-ion batteries using DFT method
|
Molaei, Masoumeh
|
|
2019
|
25 |
8 |
p. 1-8
|
article
|
| 20 |
Exploring the effect of phosphorus doping on the utility of g-C3N4 as an electrode material in Na-ion batteries using DFT method
|
Molaei, Masoumeh
|
|
|
25 |
8 |
|
article
|
| 21 |
First-principles investigation on cluster-assembled silicon nanotubes with Eu atoms encapsulation
|
Chen, Zhaohua
|
|
2019
|
25 |
8 |
p. 1-8
|
article
|
| 22 |
First-principles investigation on cluster-assembled silicon nanotubes with Eu atoms encapsulation
|
Chen, Zhaohua
|
|
|
25 |
8 |
|
article
|
| 23 |
First principles investigations of the structural, elastic, vibrational, and thermodynamic properties of TiMg2O4 oxide spinels: cubic and tetragonal phases
|
Kushwaha, A. K.
|
|
2019
|
25 |
8 |
p. 1-8
|
article
|
| 24 |
First principles investigations of the structural, elastic, vibrational, and thermodynamic properties of TiMg2O4 oxide spinels: cubic and tetragonal phases
|
Kushwaha, A. K.
|
|
|
25 |
8 |
|
article
|
| 25 |
Inhibitory mechanism of 17β-aminoestrogens in the formation of Aβ aggregates
|
Noriega, Lisset
|
|
2019
|
25 |
8 |
p. 1-9
|
article
|
| 26 |
Inhibitory mechanism of 17β-aminoestrogens in the formation of Aβ aggregates
|
Noriega, Lisset
|
|
|
25 |
8 |
|
article
|
| 27 |
Insights into the mechanism(s) of digestion of crystalline cellulose by plant class C GH9 endoglucanases
|
Kundu, Siddhartha
|
|
2019
|
25 |
8 |
p. 1-24
|
article
|
| 28 |
Insights into the mechanism(s) of digestion of crystalline cellulose by plant class C GH9 endoglucanases
|
Kundu, Siddhartha
|
|
|
25 |
8 |
|
article
|
| 29 |
Intramolecular hydrogen bonding, π-π stacking interactions, and substituent effects of 8-hydroxyquinoline derivative supermolecular structures: a theoretical study
|
Zhang, Jian
|
|
2019
|
25 |
8 |
p. 1-8
|
article
|
| 30 |
Intramolecular hydrogen bonding, π-π stacking interactions, and substituent effects of 8-hydroxyquinoline derivative supermolecular structures: a theoretical study
|
Zhang, Jian
|
|
|
25 |
8 |
|
article
|
| 31 |
Investigation of 3D pharmacophore of N-benzyl benzamide molecules of melanogenesis inhibitors using a new descriptor Klopman index: uncertainties in model
|
Alp Tokat, Tuğba
|
|
2019
|
25 |
8 |
p. 1-13
|
article
|
| 32 |
Investigation of 3D pharmacophore of N-benzyl benzamide molecules of melanogenesis inhibitors using a new descriptor Klopman index: uncertainties in model
|
Alp Tokat, Tuğba
|
|
|
25 |
8 |
|
article
|
| 33 |
Magnesium interactions with a CX26 connexon in lipid bilayers
|
Albano, Juan M. R.
|
|
2019
|
25 |
8 |
p. 1-8
|
article
|
| 34 |
Magnesium interactions with a CX26 connexon in lipid bilayers
|
Albano, Juan M. R.
|
|
|
25 |
8 |
|
article
|
| 35 |
MD simulation of methane adsorption properties on pillared graphene bubble models
|
Jiang, Hao
|
|
2019
|
25 |
8 |
p. 1-9
|
article
|
| 36 |
MD simulation of methane adsorption properties on pillared graphene bubble models
|
Jiang, Hao
|
|
|
25 |
8 |
|
article
|
| 37 |
Metal ions doped into merocyanine form of coumarin derivatives: nonlinear optical molecular switches
|
Arif, Ali Muhammad
|
|
2019
|
25 |
8 |
p. 1-8
|
article
|
| 38 |
Metal ions doped into merocyanine form of coumarin derivatives: nonlinear optical molecular switches
|
Arif, Ali Muhammad
|
|
|
25 |
8 |
|
article
|
| 39 |
Modeling cobalt–nitrogen compounds as catalysts for dissociation of H2O
|
Owens, Frank J.
|
|
2019
|
25 |
8 |
p. 1-5
|
article
|
| 40 |
Modeling cobalt–nitrogen compounds as catalysts for dissociation of H2O
|
Owens, Frank J.
|
|
|
25 |
8 |
|
article
|
| 41 |
Molecular adsorption and dissociation of CO2 on TiO2 anatase (001) activated by oxygen vacancies
|
Varilla, L. A. Alcalá
|
|
2019
|
25 |
8 |
p. 1-8
|
article
|
| 42 |
Molecular adsorption and dissociation of CO2 on TiO2 anatase (001) activated by oxygen vacancies
|
Varilla, L. A. Alcalá
|
|
|
25 |
8 |
|
article
|
| 43 |
Molecular mechanisms of the protein-protein interaction–regulated binding specificity of basic-region leucine zipper transcription factors
|
Li, Qing
|
|
2019
|
25 |
8 |
p. 1-11
|
article
|
| 44 |
Molecular mechanisms of the protein-protein interaction–regulated binding specificity of basic-region leucine zipper transcription factors
|
Li, Qing
|
|
|
25 |
8 |
|
article
|
| 45 |
Nucleophilic substitution vs elimination reaction of bisulfide ions with substituted methanes: exploration of chiral selectivity by stereodirectional first-principles dynamics and transition state theory
|
Rezende, Marcos Vinícius C. S.
|
|
2019
|
25 |
8 |
p. 1-10
|
article
|
| 46 |
Nucleophilic substitution vs elimination reaction of bisulfide ions with substituted methanes: exploration of chiral selectivity by stereodirectional first-principles dynamics and transition state theory
|
Rezende, Marcos Vinícius C. S.
|
|
|
25 |
8 |
|
article
|
| 47 |
Organometallic complexes of carbon nanotori
|
Castillo, Roxana M. del
|
|
2019
|
25 |
8 |
p. 1-13
|
article
|
| 48 |
Organometallic complexes of carbon nanotori
|
del Castillo, Roxana M.
|
|
|
25 |
8 |
|
article
|
| 49 |
Penetration enhancement of menthol on quercetin through skin: insights from atomistic simulation
|
Huang, Changjiang
|
|
2019
|
25 |
8 |
p. 1-9
|
article
|
| 50 |
Penetration enhancement of menthol on quercetin through skin: insights from atomistic simulation
|
Huang, Changjiang
|
|
|
25 |
8 |
|
article
|
| 51 |
Quantum mechanistic study of furan and 2-methylfuran hydrodeoxygenation on molybdenum and tungsten sulfide clusters
|
Kanhounnon, Wilfried G.
|
|
2019
|
25 |
8 |
p. 1-11
|
article
|
| 52 |
Quantum mechanistic study of furan and 2-methylfuran hydrodeoxygenation on molybdenum and tungsten sulfide clusters
|
Kanhounnon, Wilfried G.
|
|
|
25 |
8 |
|
article
|
| 53 |
Reaction rate of H2CO (1A) and (3A) via TST
|
Euclides, Henrique O.
|
|
2019
|
25 |
8 |
p. 1-8
|
article
|
| 54 |
Reaction rate of H2CO (1A) and (3A) via TST
|
Euclides, Henrique O.
|
|
|
25 |
8 |
|
article
|
| 55 |
Reactivity of lignin subunits: the influence of dehydrogenation and formation of dimeric structures
|
Maia, Rosangela A.
|
|
2019
|
25 |
8 |
p. 1-11
|
article
|
| 56 |
Reactivity of lignin subunits: the influence of dehydrogenation and formation of dimeric structures
|
Maia, Rosangela A.
|
|
|
25 |
8 |
|
article
|
| 57 |
Stability conditions of armchair graphene nanoribbon bipolarons
|
Abreu, Ana Virgínia Passos
|
|
2019
|
25 |
8 |
p. 1-6
|
article
|
| 58 |
Stability conditions of armchair graphene nanoribbon bipolarons
|
Abreu, Ana Virgínia Passos
|
|
|
25 |
8 |
|
article
|
| 59 |
Supercell calculations of the geometry and lattice energy of α-glycine crystal
|
Xavier, Neubi F.
|
|
2019
|
25 |
8 |
p. 1-11
|
article
|
| 60 |
Supercell calculations of the geometry and lattice energy of α-glycine crystal
|
Xavier, Neubi F.
|
|
|
25 |
8 |
|
article
|
| 61 |
Tailoring the properties of manganocene: formation of magnetic superalkali/superhalogen
|
Parida, Rakesh
|
|
2019
|
25 |
8 |
p. 1-6
|
article
|
| 62 |
Tailoring the properties of manganocene: formation of magnetic superalkali/superhalogen
|
Parida, Rakesh
|
|
|
25 |
8 |
|
article
|
| 63 |
The Gaussian G4 structure, enthalpy, and free energy of formation of trans-dimethyl-, diethyl-, dipropyl-, and dibutylcyclopentanes
|
Rogers, Donald W.
|
|
2019
|
25 |
8 |
p. 1-7
|
article
|
| 64 |
The Gaussian G4 structure, enthalpy, and free energy of formation of trans-dimethyl-, diethyl-, dipropyl-, and dibutylcyclopentanes
|
Rogers, Donald W.
|
|
|
25 |
8 |
|
article
|
| 65 |
The influence of water potential in simulation: a catabolite activator protein case study
|
Liem, Steven Y.
|
|
2019
|
25 |
8 |
p. 1-10
|
article
|
| 66 |
The influence of water potential in simulation: a catabolite activator protein case study
|
Liem, Steven Y.
|
|
|
25 |
8 |
|
article
|
| 67 |
The nature of the T=T double bond (T = B, Al, Ga, In) in dialumene and its derivatives: topological study of the electron localization function (ELF)
|
Michalski, Michal
|
|
2019
|
25 |
8 |
p. 1-11
|
article
|
| 68 |
The nature of the T=T double bond (T = B, Al, Ga, In) in dialumene and its derivatives: topological study of the electron localization function (ELF)
|
Michalski, Michal
|
|
|
25 |
8 |
|
article
|
| 69 |
Theoretical insights into the hydrogen bonding interaction in the complexation of epinephrine with uracil
|
Pei, Ling
|
|
2019
|
25 |
8 |
p. 1-10
|
article
|
| 70 |
Theoretical insights into the hydrogen bonding interaction in the complexation of epinephrine with uracil
|
Pei, Ling
|
|
|
25 |
8 |
|
article
|
| 71 |
Theoretical investigation into the influence of molar ratio on mixture system: α, γ, δ-HMX molecules coexisting with β-HMX crystal
|
Shi, Ye-Bai
|
|
2019
|
25 |
8 |
p. 1-11
|
article
|
| 72 |
Theoretical investigation into the influence of molar ratio on mixture system: α, γ, δ-HMX molecules coexisting with β-HMX crystal
|
Shi, Ye-Bai
|
|
|
25 |
8 |
|
article
|
| 73 |
Theoretical investigation of the structure, detonation properties, and stability of bicyclo[3.2.1]octane derivatives
|
Du, Mingran
|
|
2019
|
25 |
8 |
p. 1-13
|
article
|
| 74 |
Theoretical investigation of the structure, detonation properties, and stability of bicyclo[3.2.1]octane derivatives
|
Du, Mingran
|
|
|
25 |
8 |
|
article
|
| 75 |
Theoretical studies on the selectivity mechanisms of PI3Kδ inhibition with marketed idelalisib and its derivatives by 3D-QSAR, molecular docking, and molecular dynamics simulation
|
Zhu, Jingyu
|
|
2019
|
25 |
8 |
p. 1-14
|
article
|
| 76 |
Theoretical studies on the selectivity mechanisms of PI3Kδ inhibition with marketed idelalisib and its derivatives by 3D-QSAR, molecular docking, and molecular dynamics simulation
|
Zhu, Jingyu
|
|
|
25 |
8 |
|
article
|
| 77 |
Theoretical study of the electronic structure of mono-bromide of lanthanum molecule including spin-orbit coupling effects
|
Hamade, Yaman
|
|
2019
|
25 |
8 |
p. 1-9
|
article
|
| 78 |
Theoretical study of the electronic structure of mono-bromide of lanthanum molecule including spin-orbit coupling effects
|
Hamade, Yaman
|
|
|
25 |
8 |
|
article
|
| 79 |
Theoretical study of the gas-phase thermolysis reaction of 3,6-dimethyl-1,2,4,5-tetroxane. Methyl and axial-equatorial substitution effects
|
Bordón, Alexander G.
|
|
2019
|
25 |
8 |
p. 1-17
|
article
|
| 80 |
Theoretical study of the gas-phase thermolysis reaction of 3,6-dimethyl-1,2,4,5-tetroxane. Methyl and axial-equatorial substitution effects
|
Bordón, Alexander G.
|
|
|
25 |
8 |
|
article
|
| 81 |
Theoretical study on the mechanism of N- and α-carbon oxidation of lapatinib catalyzed by cytochrome P450 monooxygenase
|
Huang, Hong
|
|
2019
|
25 |
8 |
p. 1-11
|
article
|
| 82 |
Theoretical study on the mechanism of N- and α-carbon oxidation of lapatinib catalyzed by cytochrome P450 monooxygenase
|
Huang, Hong
|
|
|
25 |
8 |
|
article
|
| 83 |
The reaction pathway analysis of phosphoric acid with the active radicals: a new insight of the fire-extinguishing mechanism of ABC dry powder
|
Li, Hangchen
|
|
2019
|
25 |
8 |
p. 1-12
|
article
|
| 84 |
The reaction pathway analysis of phosphoric acid with the active radicals: a new insight of the fire-extinguishing mechanism of ABC dry powder
|
Li, Hangchen
|
|
|
25 |
8 |
|
article
|
| 85 |
Thermal decomposition mechanism of O-acetyl-4-O-methylglucurono-xylan
|
Wu, Jie
|
|
2019
|
25 |
8 |
p. 1-16
|
article
|
| 86 |
Thermal decomposition mechanism of O-acetyl-4-O-methylglucurono-xylan
|
Wu, Jie
|
|
|
25 |
8 |
|
article
|
| 87 |
Thermal decomposition of syn- and anti-dihydropyrenes; functional group-dependent decomposition pathway
|
Saima, Bibi
|
|
2019
|
25 |
8 |
p. 1-13
|
article
|
| 88 |
Thermal decomposition of syn- and anti-dihydropyrenes; functional group-dependent decomposition pathway
|
Saima, Bibi
|
|
|
25 |
8 |
|
article
|
| 89 |
The stability, electronic, and magnetic properties of rare-earth doped silicon-based clusters
|
Fan, Yi-Wei
|
|
2019
|
25 |
8 |
p. 1-10
|
article
|
| 90 |
The stability, electronic, and magnetic properties of rare-earth doped silicon-based clusters
|
Fan, Yi-Wei
|
|
|
25 |
8 |
|
article
|
| 91 |
Triel bonds in RZH2···NH3: hybridization, solvation, and substitution
|
Xu, Zhefeng
|
|
2019
|
25 |
8 |
p. 1-9
|
article
|
| 92 |
Triel bonds in RZH2···NH3: hybridization, solvation, and substitution
|
Xu, Zhefeng
|
|
|
25 |
8 |
|
article
|
Journal description